20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C90H59B2N5S2 — CID 164802427

About 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164802427) has the molecular formula C90H59B2N5S2 and a molecular weight of 1296.26 g/mol. Its IUPAC name is 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164802427
• Molecular Formula: C90H59B2N5S2
• Molecular Weight: 1296.26 g/mol
• Exact Mass: 1295.44
• IUPAC Name: 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4c5c(cc6c4Sc4cc(N(c7ccccc7)c7ccccc7)cc7c4B6c4ccccc4N7c4ccccc4)B4c6ccccc6N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(c64)S5)c3c2)cc1
• InChI: InChI=1S/C90H59B2N5S2/c1-9-29-60(30-10-1)62-49-51-72-73-52-50-63(61-31-11-2-12-32-61)54-81(73)97(80(72)53-62)88-89-76(91-74-45-25-27-47-78(74)95(68-41-21-7-22-42-68)82-55-70(57-84(98-89)86(82)91)93(64-33-13-3-14-34-64)65-35-15-4-16-36-65)59-77-90(88)99-85-58-71(94(66-37-17-5-18-38-66)67-39-19-6-20-40-67)56-83-87(85)92(77)75-46-26-28-48-79(75)96(83)69-43-23-8-24-44-69/h1-59H
• InChIKey: KADPNRPJWYSLTE-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 17.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.26
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164802427) is 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4n(-c4c5c(cc6c4Sc4cc(N(c7ccccc7)c7ccccc7)cc7c4B6c4ccccc4N7c4ccccc4)B4c6ccccc6N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(c64)S5)c3c2)cc1.

What is the InChIKey of 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is KADPNRPJWYSLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H59B2N5S2/c1-9-29-60(30-10-1)62-49-51-72-73-52-50-63(61-31-11-2-12-32-61)54-81(73)97(80(72)53-62)88-89-76(91-74-45-25-27-47-78(74)95(68-41-21-7-22-42-68)82-55-70(57-84(98-89)86(82)91)93(64-33-13-3-14-34-64)65-35-15-4-16-36-65)59-77-90(88)99-85-58-71(94(66-37-17-5-18-38-66)67-39-19-6-20-40-67)56-83-87(85)92(77)75-46-26-28-48-79(75)96(83)69-43-23-8-24-44-69/h1-59H.

What are the key properties of 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1296.26 g/mol, XLogP of 20.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,7-diphenylcarbazol-9-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164802427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).